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COMGENEX-ZINC04880985

MMsINC code: MMs01165864

Type: Neutral
Formula: C23H24N4O4
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)C(OCC)=O)-c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O4/c1-3-30-22(28)16-9-11-18(12-10-16)24-23(29)27-13-5-8-19(27)21-25-20(26-31-21)17-7-4-6-15(2)14-17/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,24,29)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=97.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.62419  SlogP: 4.68622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058209  Sterimol/B1: 3.21382  Sterimol/B2: 4.57001  Sterimol/B3: 4.78157
  Sterimol/B4: 9.85133  Sterimol/L: 18.8665 
 
 Surface and Volume Properties
  Accessible surface: 740.865  Positive charged surface: 476.229  Negative charged surface: 264.636  Volume: 397.875
  Hydrophobic surface: 615.204  Hydrophilic surface: 125.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.